2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C20H28F3NO4 — CID 155826424

IUPAC2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCOC12CN(Cc1cc(C)ccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-4-20-11-17-7-8-21-18(17)12-19(13-18)10-16-9-14(2)5-6-15(16)3;3-2(4,5)1(6)7/h5-6,9,17H,4,7-8,10-13H2,1-3H3;(H,6,7)
InChIKeyRZUZIAJQSFFWEX-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.56
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155826424) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155826424
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCOC12CN(Cc1cc(C)ccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-4-20-11-17-7-8-21-18(17)12-19(13-18)10-16-9-14(2)5-6-15(16)3;3-2(4,5)1(6)7/h5-6,9,17H,4,7-8,10-13H2,1-3H3;(H,6,7)
InChIKeyRZUZIAJQSFFWEX-UHFFFAOYSA-N
XLogP3.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(3,4-Dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742395
2-[(2,5-Dimethylphenyl)methyl]-8-(methoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155823580
2-[[2-[(2,5-Dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155824180
2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824847
(3R,3aR,6aR)-5-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155828825
N,N-dimethyl-2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155829097
2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829137
1-[2-[2-[(4-Methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830394
8-(2-Ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155831329
2-[(2-Fluorophenyl)methyl]-8-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155834933
N-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155836973
8-[2-(Cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155837129

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155826424) is 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCOCC1CCOC12CN(Cc1cc(C)ccc1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is RZUZIAJQSFFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C2HF3O2/c1-4-20-11-17-7-8-21-18(17)12-19(13-18)10-16-9-14(2)5-6-15(16)3;3-2(4,5)1(6)7/h5-6,9,17H,4,7-8,10-13H2,1-3H3;(H,6,7).
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 403.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-8-(ethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).